# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-22T09:12:46+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Molecular Systems Design & Engineering') AND volume = 1 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1553404","10.676","0.005","12.903","0.006","14.232","0.007","109.594","0.005","94.193","0.005","100.114","0.004","1799.8","1.5","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C41 H33 Cl N4 O11 -","- C41 H32.56 Cl N4 O11 -","- C82 H65.12 Cl2 N8 O22 -","2","1","","Pepe, Giulio; Cole, Jacqueline M.; Waddell, Paul G.; Perry, James I.","Rationalizing the suitability of rhodamines as chromophores in dye-sensitized solar cells: a systematic molecular design study","Molecular Systems Design & Engineering","2016","1","4","416","","10.1039/C6ME00076B","","","0.71073","MoKα","","0.08","0.0657","","","","0.1966","","","","","","1.079","","","","has coordinates,has disorder","234772","2020-10-21","18:00:00",""
"1553405","9.494","0.005","11.509","0.006","11.755","0.006","98.007","0.006","99.366","0.01","94.805","0.007","1247.5","1.1","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C27 H29 Cl N2 O7 -","- C27 H29 Cl N2 O7 -","- C54 H58 Cl2 N4 O14 -","2","1","","Pepe, Giulio; Cole, Jacqueline M.; Waddell, Paul G.; Perry, James I.","Rationalizing the suitability of rhodamines as chromophores in dye-sensitized solar cells: a systematic molecular design study","Molecular Systems Design & Engineering","2016","1","4","416","","10.1039/C6ME00076B","","","0.71073","MoKα","","0.0781","0.0661","","","","0.1888","","","","","","1.044","","","","has coordinates","234772","2020-10-21","18:00:00",""
"1553406","12.411","0.005","21.348","0.008","12.558","0.005","90","","117.284","0.006","90","","2957","2","120","2","120","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C34 H37 Cl N2 O8 -","- C34 H37 Cl N2 O8 -","- C136 H148 Cl4 N8 O32 -","4","1","","Pepe, Giulio; Cole, Jacqueline M.; Waddell, Paul G.; Perry, James I.","Rationalizing the suitability of rhodamines as chromophores in dye-sensitized solar cells: a systematic molecular design study","Molecular Systems Design & Engineering","2016","1","4","416","","10.1039/C6ME00076B","","","0.71073","MoKα","","0.0889","0.067","","","","0.1661","","","","","","1.118","","","","has coordinates,has disorder","234772","2020-10-21","18:00:00",""